A1AGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C24 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.52Å | 1.50Å | |
| C24 | N4 | sing | 1.34Å | 1.34Å | |
| C25 | C26 | sing | 1.55Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C17 | sing | 1.47Å | 1.46Å | |
| N4 | C16 | sing | 1.47Å | 1.47Å | |
| C22 | F1 | sing | 1.35Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| O2 | C5 | doub | 1.21Å | 1.23Å | |
| C18 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C26 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.34Å | 1.33Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| O5 | C14 | doub | 1.21Å | 1.21Å | |
| C15 | O3 | sing | 1.45Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C7 | sing | 1.55Å | 1.53Å | |
| C14 | O3 | sing | 1.35Å | 1.36Å | |
| C14 | N3 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N3 | C9 | sing | 1.46Å | 1.45Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C2 | sing | 1.46Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C8 | O6 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | S1 | sing | 1.81Å | 1.07Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.08Å | 1.08Å | |
| C20 | H29 | sing | 1.08Å | 1.08Å | |
| C21 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| N1 | H36 | sing | 0.97Å | 1.00Å | |
| N3 | H37 | sing | 0.97Å | 1.00Å | |
| S1 | O7 | doub | 1.42Å | 34.14Å | |
| S1 | O9 | doub | 1.42Å | 34.14Å | |
| S1 | O8 | sing | 1.52Å | 34.14Å | |
| O8 | H2 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C24 | C25 | 126.6° | 125.0° |
| O4 | C24 | N4 | 126.2° | 125.0° |
| C25 | C24 | N4 | 107.0° | 110.0° |
| C24 | C25 | C26 | 102.9° | 104.2° |
| C24 | C25 | H32 | 111.1° | 110.5° |
| C24 | C25 | H33 | 111.1° | 110.5° |
| C24 | N4 | C17 | 124.1° | 124.3° |
| C24 | N4 | C16 | 110.8° | 111.3° |
| C25 | C26 | C16 | 100.9° | 101.8° |
| C26 | C25 | H32 | 111.1° | 110.5° |
| C26 | C25 | H33 | 111.1° | 110.5° |
| C25 | C26 | H34 | 111.6° | 111.0° |
| C25 | C26 | H35 | 111.6° | 111.0° |
| C21 | C20 | C19 | 120.6° | 120.0° |
| C20 | C21 | C22 | 117.8° | 120.0° |
| C21 | C20 | H29 | 119.7° | 120.0° |
| C20 | C21 | H30 | 121.1° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | H28 | 119.6° | 120.0° |
| C19 | C20 | H29 | 119.7° | 120.0° |
| C21 | C22 | F1 | 118.6° | 120.0° |
| C21 | C22 | C23 | 123.1° | 120.0° |
| C22 | C21 | H30 | 121.1° | 120.1° |
| C19 | C18 | C23 | 118.7° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C18 | C19 | H28 | 119.6° | 120.0° |
| C17 | N4 | C16 | 125.1° | 124.3° |
| N4 | C17 | C18 | 115.0° | 109.4° |
| N4 | C17 | H26 | 108.1° | 109.5° |
| N4 | C17 | H27 | 108.1° | 109.5° |
| N4 | C16 | C26 | 97.7° | 105.5° |
| N4 | C16 | C15 | 120.0° | 110.3° |
| N4 | C16 | H25 | 108.7° | 110.2° |
| F1 | C22 | C23 | 118.3° | 120.0° |
| C22 | C23 | C18 | 119.1° | 120.0° |
| C22 | C23 | H31 | 120.4° | 120.0° |
| O2 | C5 | N1 | 125.6° | 124.9° |
| O2 | C5 | C4 | 125.3° | 124.9° |
| C23 | C18 | C17 | 121.0° | 120.0° |
| C18 | C23 | H31 | 120.4° | 120.0° |
| C18 | C17 | H26 | 108.1° | 109.5° |
| C18 | C17 | H27 | 108.1° | 109.5° |
| C26 | C16 | C15 | 113.6° | 110.2° |
| C26 | C16 | H25 | 107.9° | 110.2° |
| C16 | C26 | H34 | 111.6° | 110.9° |
| C16 | C26 | H35 | 111.5° | 111.0° |
| C16 | C15 | O3 | 105.1° | 109.5° |
| C16 | C15 | H23 | 110.6° | 109.5° |
| C16 | C15 | H24 | 110.6° | 109.5° |
| C15 | C16 | H25 | 108.1° | 110.3° |
| N1 | C5 | C4 | 109.1° | 110.1° |
| C5 | N1 | C6 | 113.5° | 111.3° |
| C5 | N1 | H36 | 123.3° | 124.3° |
| C5 | C4 | C3 | 112.5° | 110.5° |
| C5 | C4 | C7 | 103.5° | 104.1° |
| C5 | C4 | H12 | 108.5° | 110.6° |
| N1 | C6 | C7 | 103.1° | 105.5° |
| N1 | C6 | H13 | 111.0° | 110.2° |
| N1 | C6 | H14 | 111.0° | 110.3° |
| C6 | N1 | H36 | 123.3° | 124.4° |
| O5 | C14 | O3 | 122.8° | 120.0° |
| O5 | C14 | N3 | 123.4° | 120.0° |
| C15 | O3 | C14 | 118.8° | 117.0° |
| O3 | C15 | H23 | 110.6° | 109.5° |
| O3 | C15 | H24 | 110.5° | 109.5° |
| C3 | C4 | C7 | 115.1° | 110.5° |
| C4 | C3 | C2 | 113.3° | 109.5° |
| C4 | C3 | H10 | 108.5° | 109.4° |
| C4 | C3 | H11 | 108.5° | 109.5° |
| C3 | C4 | H12 | 108.5° | 110.5° |
| C4 | C7 | C6 | 104.7° | 101.8° |
| C7 | C4 | H12 | 108.5° | 110.5° |
| C4 | C7 | H15 | 110.7° | 111.0° |
| C4 | C7 | H16 | 110.6° | 110.9° |
| O3 | C14 | N3 | 113.6° | 120.0° |
| C14 | N3 | C9 | 117.7° | 120.0° |
| C14 | N3 | H37 | 121.1° | 120.0° |
| C7 | C6 | H13 | 111.1° | 110.3° |
| C7 | C6 | H14 | 111.1° | 110.3° |
| C6 | C7 | H15 | 110.7° | 111.0° |
| C6 | C7 | H16 | 110.7° | 111.0° |
| C13 | C11 | C10 | 110.7° | 109.5° |
| C13 | C11 | C12 | 110.7° | 109.5° |
| C13 | C11 | H5 | 108.1° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.5° |
| C3 | C2 | N2 | 111.2° | 109.5° |
| C3 | C2 | C1 | 111.3° | 109.5° |
| C3 | C2 | H9 | 107.9° | 109.5° |
| C2 | C3 | H10 | 108.5° | 109.5° |
| C2 | C3 | H11 | 108.5° | 109.5° |
| N3 | C9 | C8 | 109.1° | 109.5° |
| N3 | C9 | C10 | 111.5° | 109.5° |
| N3 | C9 | H17 | 109.1° | 109.5° |
| C9 | N3 | H37 | 121.1° | 120.0° |
| C8 | C9 | C10 | 110.9° | 109.4° |
| C9 | C8 | N2 | 117.4° | 120.0° |
| C9 | C8 | O6 | 120.1° | 120.0° |
| C8 | C9 | H17 | 108.1° | 109.5° |
| C9 | C10 | C11 | 115.2° | 109.4° |
| C9 | C10 | H3 | 108.0° | 109.5° |
| C9 | C10 | H4 | 108.0° | 109.5° |
| C10 | C9 | H17 | 108.1° | 109.5° |
| C2 | N2 | C8 | 122.7° | 120.0° |
| N2 | C2 | C1 | 109.5° | 109.4° |
| N2 | C2 | H9 | 108.8° | 109.5° |
| C2 | N2 | H18 | 118.6° | 120.0° |
| N2 | C8 | O6 | 122.4° | 119.9° |
| C8 | N2 | H18 | 118.7° | 120.0° |
| C2 | C1 | O1 | 111.2° | 109.5° |
| C2 | C1 | H1 | 107.0° | 109.4° |
| C2 | C1 | S1 | 108.1° | 109.5° |
| C1 | C2 | H9 | 108.1° | 109.4° |
| C10 | C11 | C12 | 111.4° | 109.4° |
| C11 | C10 | H3 | 108.0° | 109.4° |
| C11 | C10 | H4 | 108.0° | 109.5° |
| C10 | C11 | H5 | 107.9° | 109.4° |
| C12 | C11 | H5 | 107.9° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.4° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| O1 | C1 | H1 | 108.1° | 109.5° |
| O1 | C1 | S1 | 108.1° | 109.5° |
| C1 | O1 | H19 | 109.5° | 114.0° |
| H1 | C1 | S1 | 114.4° | 109.5° |
| C1 | S1 | O7 | 141.9° | 110.5° |
| C1 | S1 | O9 | 141.9° | 110.5° |
| C1 | S1 | O8 | 141.9° | 104.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.4° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H13 | C6 | H14 | 109.5° | 110.2° |
| H15 | C7 | H16 | 109.5° | 110.9° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H20 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.4° | 109.5° |
| H23 | C15 | H24 | 109.4° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H32 | C25 | H33 | 109.5° | 110.5° |
| H34 | C26 | H35 | 109.5° | 110.9° |
| O7 | S1 | O9 | 0.0° | 121.0° |
| O7 | S1 | O8 | 0.0° | 104.3° |
| O9 | S1 | O8 | 0.0° | 104.3° |
| S1 | O8 | H2 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C24 | C25 | N4 | 174.7° | 179.9° |
| O4 | C24 | C25 | C26 | 165.6° | 163.7° |
| O4 | C24 | N4 | C17 | 14.7° | 0.3° |
| O4 | C24 | N4 | C16 | 164.5° | 179.7° |
| O4 | C24 | C25 | H32 | 75.4° | 77.6° |
| O4 | C24 | C25 | H33 | 46.7° | 44.9° |
| C24 | C25 | C26 | H32 | 118.9° | 118.7° |
| C24 | C25 | C26 | H33 | 118.9° | 118.7° |
| C25 | C24 | N4 | C17 | 160.0° | 179.6° |
| C25 | C24 | N4 | C16 | 20.7° | 0.4° |
| C24 | C25 | C26 | C16 | 33.0° | 24.7° |
| C24 | C25 | H32 | H33 | 123.0° | 122.6° |
| C24 | C25 | C26 | H34 | 151.6° | 93.4° |
| C24 | C25 | C26 | H35 | 85.5° | 142.8° |
| N4 | C24 | C25 | C26 | 9.1° | 16.2° |
| C24 | N4 | C17 | C16 | 179.1° | 179.9° |
| C24 | N4 | C17 | C18 | 97.7° | 90.0° |
| C24 | N4 | C16 | C26 | 41.1° | 16.9° |
| C24 | N4 | C16 | C15 | 164.1° | 136.0° |
| C24 | N4 | C16 | H25 | 70.8° | 102.0° |
| C24 | N4 | C17 | H26 | 141.5° | 29.9° |
| C24 | N4 | C17 | H27 | 23.1° | 149.9° |
| N4 | C24 | C25 | H32 | 109.9° | 102.5° |
| N4 | C24 | C25 | H33 | 128.0° | 135.0° |
| C25 | C26 | C16 | N4 | 43.1° | 25.3° |
| C25 | C26 | C16 | H34 | 118.6° | 118.1° |
| C25 | C26 | C16 | H35 | 118.6° | 118.1° |
| C25 | C26 | C16 | C15 | 170.7° | 144.4° |
| C25 | C26 | C16 | H25 | 69.5° | 93.6° |
| C26 | C25 | H32 | H33 | 123.0° | 122.6° |
| C25 | C26 | H34 | H35 | 124.0° | 123.8° |
| C21 | C20 | C19 | H29 | 180.0° | 180.0° |
| C20 | C21 | C22 | H30 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C21 | C22 | F1 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C19 | H28 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | H28 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.9° | 0.0° |
| C20 | C19 | C18 | C17 | 179.6° | 179.8° |
| C19 | C20 | C21 | H30 | 179.9° | 180.0° |
| C21 | C22 | F1 | C23 | 179.7° | 180.0° |
| C21 | C22 | C23 | C18 | 0.5° | 0.0° |
| C22 | C21 | C20 | H29 | 179.9° | 180.0° |
| C21 | C22 | C23 | H31 | 179.5° | 179.8° |
| C19 | C18 | C17 | N4 | 145.6° | 89.8° |
| C19 | C18 | C23 | C22 | 0.9° | 0.0° |
| C19 | C18 | C23 | C17 | 178.7° | 179.8° |
| C19 | C18 | C17 | H26 | 93.6° | 30.2° |
| C19 | C18 | C17 | H27 | 24.8° | 150.2° |
| C18 | C19 | C20 | H29 | 179.5° | 180.0° |
| C19 | C18 | C23 | H31 | 179.1° | 179.8° |
| N4 | C17 | C18 | C23 | 35.7° | 90.0° |
| N4 | C17 | C18 | H26 | 120.8° | 120.0° |
| N4 | C17 | C18 | H27 | 120.8° | 120.0° |
| C17 | N4 | C16 | C26 | 139.7° | 163.0° |
| C17 | N4 | C16 | C15 | 16.7° | 43.9° |
| C17 | N4 | C16 | H25 | 108.4° | 78.0° |
| N4 | C17 | H26 | H27 | 117.5° | 120.0° |
| C16 | N4 | C17 | C18 | 81.5° | 90.0° |
| N4 | C16 | C26 | C15 | 127.6° | 119.1° |
| N4 | C16 | C26 | H25 | 112.6° | 119.0° |
| N4 | C16 | C15 | H25 | 125.4° | 121.9° |
| N4 | C16 | C15 | O3 | 130.3° | 63.8° |
| N4 | C16 | C15 | H23 | 110.4° | 176.2° |
| N4 | C16 | C15 | H24 | 11.0° | 56.2° |
| C16 | N4 | C17 | H26 | 39.4° | 150.0° |
| C16 | N4 | C17 | H27 | 157.7° | 30.0° |
| N4 | C16 | C26 | H34 | 161.6° | 92.8° |
| N4 | C16 | C26 | H35 | 75.5° | 143.4° |
| F1 | C22 | C23 | C18 | 179.8° | 180.0° |
| F1 | C22 | C21 | H30 | 0.2° | 0.0° |
| F1 | C22 | C23 | H31 | 0.2° | 0.2° |
| C22 | C23 | C18 | H31 | 180.0° | 179.8° |
| C22 | C23 | C18 | C17 | 179.6° | 179.8° |
| C23 | C22 | C21 | H30 | 179.9° | 179.9° |
| O2 | C5 | N1 | C4 | 179.7° | 179.9° |
| O2 | C5 | N1 | C6 | 174.3° | 179.6° |
| O2 | C5 | C4 | C3 | 44.7° | 45.1° |
| O2 | C5 | C4 | C7 | 169.6° | 163.8° |
| O2 | C5 | C4 | H12 | 75.3° | 77.5° |
| O2 | C5 | N1 | H36 | 5.7° | 0.5° |
| C23 | C18 | C17 | H26 | 85.1° | 150.0° |
| C23 | C18 | C17 | H27 | 156.5° | 30.0° |
| C23 | C18 | C19 | H28 | 179.2° | 180.0° |
| C18 | C17 | H26 | H27 | 117.5° | 120.1° |
| C17 | C18 | C19 | H28 | 0.4° | 0.2° |
| C17 | C18 | C23 | H31 | 0.4° | 0.0° |
| C26 | C16 | C15 | H25 | 119.7° | 121.9° |
| C26 | C16 | C15 | O3 | 114.8° | 52.4° |
| C26 | C16 | C15 | H23 | 4.5° | 67.6° |
| C26 | C16 | C15 | H24 | 125.9° | 172.4° |
| C16 | C26 | C25 | H32 | 85.9° | 94.0° |
| C16 | C26 | C25 | H33 | 152.0° | 143.5° |
| C16 | C26 | H34 | H35 | 124.0° | 123.8° |
| C16 | C15 | O3 | H23 | 119.3° | 120.0° |
| C16 | C15 | O3 | H24 | 119.3° | 120.0° |
| C16 | C15 | O3 | C14 | 73.6° | 180.0° |
| C16 | C15 | H23 | H24 | 122.0° | 120.0° |
| C15 | C16 | C26 | H34 | 70.7° | 26.3° |
| C15 | C16 | C26 | H35 | 52.1° | 97.5° |
| C5 | N1 | C6 | H36 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 135.6° | 134.9° |
| N1 | C5 | C4 | C7 | 10.7° | 16.3° |
| C5 | N1 | C6 | C7 | 19.2° | 17.0° |
| N1 | C5 | C4 | H12 | 104.4° | 102.4° |
| C5 | N1 | C6 | H13 | 99.8° | 136.0° |
| C5 | N1 | C6 | H14 | 138.2° | 102.1° |
| C4 | C5 | N1 | C6 | 5.4° | 0.4° |
| C5 | C4 | C3 | C7 | 118.3° | 114.7° |
| C5 | C4 | C3 | H12 | 120.1° | 122.7° |
| C5 | C4 | C7 | H12 | 115.2° | 118.8° |
| C5 | C4 | C7 | C6 | 21.6° | 24.8° |
| C5 | C4 | C3 | C2 | 178.1° | 179.1° |
| C5 | C4 | C3 | H10 | 61.3° | 59.1° |
| C5 | C4 | C3 | H11 | 57.6° | 60.9° |
| C5 | C4 | C7 | H15 | 97.7° | 93.3° |
| C5 | C4 | C7 | H16 | 140.8° | 142.9° |
| C4 | C5 | N1 | H36 | 174.6° | 179.6° |
| N1 | C6 | C7 | C4 | 24.4° | 25.4° |
| N1 | C6 | C7 | H13 | 119.0° | 119.0° |
| N1 | C6 | C7 | H14 | 119.0° | 119.1° |
| N1 | C6 | H13 | H14 | 122.9° | 121.9° |
| N1 | C6 | C7 | H15 | 94.9° | 92.7° |
| N1 | C6 | C7 | H16 | 143.6° | 143.5° |
| O5 | C14 | O3 | C15 | 121.2° | 0.0° |
| O5 | C14 | O3 | N3 | 174.2° | 180.0° |
| O5 | C14 | N3 | C9 | 21.1° | 0.0° |
| O5 | C14 | N3 | H37 | 158.9° | 179.9° |
| C15 | O3 | C14 | N3 | 52.9° | 180.0° |
| O3 | C15 | H23 | H24 | 122.0° | 120.0° |
| O3 | C15 | C16 | H25 | 4.9° | 174.3° |
| C3 | C4 | C7 | H12 | 121.6° | 122.6° |
| C3 | C4 | C7 | C6 | 144.7° | 143.5° |
| C4 | C3 | C2 | H10 | 120.6° | 120.0° |
| C4 | C3 | C2 | H11 | 120.6° | 120.0° |
| C4 | C3 | C2 | N2 | 67.9° | 61.7° |
| C4 | C3 | C2 | C1 | 169.7° | 178.3° |
| C4 | C3 | C2 | H9 | 51.3° | 58.4° |
| C4 | C3 | H10 | H11 | 118.3° | 120.0° |
| C3 | C4 | C7 | H15 | 25.5° | 25.3° |
| C3 | C4 | C7 | H16 | 96.0° | 98.4° |
| C4 | C7 | C6 | H15 | 119.2° | 118.1° |
| C4 | C7 | C6 | H16 | 119.2° | 118.1° |
| C7 | C4 | C3 | C2 | 63.6° | 66.2° |
| C7 | C4 | C3 | H10 | 57.0° | 173.8° |
| C7 | C4 | C3 | H11 | 175.8° | 53.9° |
| C4 | C7 | C6 | H13 | 94.6° | 144.4° |
| C4 | C7 | C6 | H14 | 143.4° | 93.6° |
| C4 | C7 | H15 | H16 | 122.2° | 123.7° |
| O3 | C14 | N3 | C9 | 164.8° | 180.0° |
| C14 | O3 | C15 | H23 | 45.7° | 60.0° |
| C14 | O3 | C15 | H24 | 167.1° | 60.0° |
| O3 | C14 | N3 | H37 | 15.2° | 0.1° |
| C14 | N3 | C9 | H37 | 180.0° | 179.9° |
| C14 | N3 | C9 | C8 | 55.2° | 155.0° |
| C14 | N3 | C9 | C10 | 177.9° | 85.0° |
| C14 | N3 | C9 | H17 | 62.7° | 35.0° |
| C6 | C7 | C4 | H12 | 93.6° | 94.0° |
| C7 | C6 | H13 | H14 | 123.0° | 122.0° |
| C6 | C7 | H15 | H16 | 122.2° | 123.8° |
| C7 | C6 | N1 | H36 | 160.8° | 162.9° |
| C13 | C11 | C10 | C9 | 56.3° | 65.0° |
| C13 | C11 | C10 | C12 | 123.6° | 120.0° |
| C13 | C11 | C10 | H5 | 118.1° | 120.0° |
| C13 | C11 | C12 | H5 | 118.1° | 120.0° |
| C13 | C11 | C10 | H3 | 177.1° | 55.0° |
| C13 | C11 | C10 | H4 | 64.5° | 175.0° |
| C13 | C11 | C12 | H6 | 180.0° | 60.0° |
| C13 | C11 | C12 | H7 | 60.0° | 60.0° |
| C13 | C11 | C12 | H8 | 60.0° | 180.0° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C11 | C13 | H20 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| C3 | C2 | N2 | C1 | 123.3° | 120.0° |
| C3 | C2 | N2 | H9 | 118.7° | 120.1° |
| C3 | C2 | N2 | C8 | 116.3° | 148.2° |
| C3 | C2 | C1 | H9 | 118.3° | 120.0° |
| C3 | C2 | C1 | O1 | 60.1° | 174.4° |
| C3 | C2 | C1 | H1 | 177.9° | 54.3° |
| C3 | C2 | C1 | S1 | 58.5° | 65.6° |
| C2 | C3 | H10 | H11 | 118.2° | 120.1° |
| C2 | C3 | C4 | H12 | 58.0° | 56.4° |
| C3 | C2 | N2 | H18 | 63.7° | 31.7° |
| N3 | C9 | C8 | C10 | 123.1° | 120.0° |
| N3 | C9 | C8 | H17 | 118.5° | 120.0° |
| N3 | C9 | C10 | H17 | 119.9° | 120.0° |
| N3 | C9 | C8 | N2 | 134.3° | 180.0° |
| N3 | C9 | C8 | O6 | 42.0° | 0.0° |
| N3 | C9 | C10 | C11 | 53.1° | 65.1° |
| N3 | C9 | C10 | H3 | 67.7° | 175.0° |
| N3 | C9 | C10 | H4 | 174.0° | 54.9° |
| C8 | C9 | C10 | H17 | 118.4° | 120.0° |
| C9 | C8 | N2 | C2 | 177.5° | 180.0° |
| C9 | C8 | N2 | O6 | 176.2° | 179.9° |
| C8 | C9 | C10 | C11 | 174.9° | 175.0° |
| C8 | C9 | C10 | H3 | 54.0° | 55.0° |
| C8 | C9 | C10 | H4 | 64.3° | 65.1° |
| C9 | C8 | N2 | H18 | 2.5° | 0.1° |
| C8 | C9 | N3 | H37 | 124.9° | 25.1° |
| C10 | C9 | C8 | N2 | 102.6° | 60.0° |
| C10 | C9 | C8 | O6 | 81.1° | 120.0° |
| C9 | C10 | C11 | H3 | 120.8° | 120.0° |
| C9 | C10 | C11 | H4 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 179.9° | 175.0° |
| C9 | C10 | H3 | H4 | 117.4° | 120.1° |
| C9 | C10 | C11 | H5 | 61.8° | 55.0° |
| C10 | C9 | N3 | H37 | 2.1° | 94.9° |
| C2 | N2 | C8 | H18 | 180.0° | 179.9° |
| N2 | C2 | C1 | H9 | 118.4° | 120.0° |
| C2 | N2 | C8 | O6 | 1.3° | 0.1° |
| N2 | C2 | C1 | O1 | 176.6° | 54.3° |
| N2 | C2 | C1 | H1 | 58.8° | 65.7° |
| N2 | C2 | C1 | S1 | 64.8° | 174.3° |
| N2 | C2 | C3 | H10 | 171.5° | 58.3° |
| N2 | C2 | C3 | H11 | 52.6° | 178.3° |
| C8 | N2 | C2 | C1 | 120.3° | 91.8° |
| C8 | N2 | C2 | H9 | 2.3° | 28.1° |
| N2 | C8 | C9 | H17 | 15.8° | 60.0° |
| C2 | C1 | O1 | H1 | 117.2° | 120.0° |
| C2 | C1 | O1 | S1 | 118.5° | 120.0° |
| C2 | C1 | H1 | S1 | 119.6° | 120.0° |
| C1 | C2 | C3 | H10 | 49.2° | 61.7° |
| C1 | C2 | C3 | H11 | 69.7° | 58.3° |
| C1 | C2 | N2 | H18 | 59.7° | 88.3° |
| C2 | C1 | O1 | H19 | 180.0° | 60.0° |
| C2 | C1 | S1 | O7 | 76.1° | 179.0° |
| C2 | C1 | S1 | O9 | 76.1° | 44.3° |
| C2 | C1 | S1 | O8 | 76.1° | 67.4° |
| O6 | C8 | C9 | H17 | 160.5° | 120.0° |
| O6 | C8 | N2 | H18 | 178.7° | 180.0° |
| C10 | C11 | C12 | H5 | 118.3° | 120.0° |
| C11 | C10 | H3 | H4 | 117.4° | 120.0° |
| C10 | C11 | C12 | H6 | 56.4° | 60.0° |
| C10 | C11 | C12 | H7 | 63.7° | 180.0° |
| C10 | C11 | C12 | H8 | 176.4° | 60.0° |
| C11 | C10 | C9 | H17 | 66.7° | 55.0° |
| C10 | C11 | C13 | H20 | 180.0° | 60.0° |
| C10 | C11 | C13 | H21 | 60.0° | 180.0° |
| C10 | C11 | C13 | H22 | 60.0° | 60.0° |
| C12 | C11 | C10 | H3 | 59.2° | 65.0° |
| C12 | C11 | C10 | H4 | 59.1° | 55.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C12 | C11 | C13 | H20 | 56.0° | 180.0° |
| C12 | C11 | C13 | H21 | 64.0° | 60.0° |
| C12 | C11 | C13 | H22 | 176.0° | 59.9° |
| O1 | C1 | H1 | S1 | 120.5° | 120.0° |
| O1 | C1 | C2 | H9 | 58.3° | 65.7° |
| O1 | C1 | S1 | O7 | 44.5° | 60.9° |
| O1 | C1 | S1 | O9 | 44.5° | 75.7° |
| O1 | C1 | S1 | O8 | 44.5° | 172.6° |
| H1 | C1 | C2 | H9 | 59.6° | 174.3° |
| H1 | C1 | O1 | H19 | 62.8° | 60.0° |
| H1 | C1 | S1 | O7 | 165.0° | 59.1° |
| H1 | C1 | S1 | O9 | 165.0° | 164.2° |
| H1 | C1 | S1 | O8 | 165.0° | 52.6° |
| S1 | C1 | C2 | H9 | 176.8° | 54.4° |
| S1 | C1 | O1 | H19 | 61.5° | 180.0° |
| C1 | S1 | O7 | O9 | 90.0° | 131.4° |
| C1 | S1 | O7 | O8 | 90.0° | 111.8° |
| C1 | S1 | O9 | O8 | 90.0° | 111.8° |
| C1 | S1 | O8 | H2 | 90.0° | 180.0° |
| H3 | C10 | C11 | H5 | 59.0° | 175.0° |
| H3 | C10 | C9 | H17 | 172.4° | 65.0° |
| H4 | C10 | C11 | H5 | 177.4° | 65.0° |
| H4 | C10 | C9 | H17 | 54.1° | 175.0° |
| H5 | C11 | C12 | H6 | 61.9° | 180.0° |
| H5 | C11 | C12 | H7 | 178.0° | 60.0° |
| H5 | C11 | C12 | H8 | 58.1° | 59.9° |
| H5 | C11 | C13 | H20 | 62.0° | 60.0° |
| H5 | C11 | C13 | H21 | 178.0° | 60.0° |
| H5 | C11 | C13 | H22 | 58.0° | 180.0° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
| H9 | C2 | C3 | H10 | 69.3° | 178.4° |
| H9 | C2 | C3 | H11 | 171.9° | 61.6° |
| H9 | C2 | N2 | H18 | 177.7° | 151.8° |
| H10 | C3 | C4 | H12 | 178.6° | 63.6° |
| H11 | C3 | C4 | H12 | 62.5° | 176.4° |
| H12 | C4 | C7 | H15 | 147.1° | 147.9° |
| H12 | C4 | C7 | H16 | 25.6° | 24.1° |
| H13 | C6 | C7 | H15 | 146.2° | 26.3° |
| H13 | C6 | C7 | H16 | 24.6° | 97.5° |
| H13 | C6 | N1 | H36 | 80.2° | 43.9° |
| H14 | C6 | C7 | H15 | 24.1° | 148.2° |
| H14 | C6 | C7 | H16 | 97.4° | 24.5° |
| H14 | C6 | N1 | H36 | 41.8° | 78.0° |
| H17 | C9 | N3 | H37 | 117.2° | 145.1° |
| H20 | C13 | H21 | H22 | 120.0° | 120.0° |
| H23 | C15 | C16 | H25 | 124.2° | 54.3° |
| H24 | C15 | C16 | H25 | 114.4° | 65.7° |
| H25 | C16 | C26 | H34 | 49.1° | 148.3° |
| H25 | C16 | C26 | H35 | 171.9° | 24.5° |
| H28 | C19 | C20 | H29 | 0.4° | 0.0° |
| H29 | C20 | C21 | H30 | 0.1° | 0.0° |
| H32 | C25 | C26 | H34 | 32.7° | 147.9° |
| H32 | C25 | C26 | H35 | 155.5° | 24.1° |
| H33 | C25 | C26 | H34 | 89.5° | 25.4° |
| H33 | C25 | C26 | H35 | 33.4° | 98.4° |
| O7 | S1 | O9 | O8 | 90.0° | 116.8° |
| O7 | S1 | O8 | H2 | 90.0° | 63.9° |
| O9 | S1 | O8 | H2 | 90.0° | 63.9° |
